package get_atom_parameter;

#use warnings;
#use Data::Dumper;


#use:
# get_atom_parameter(name, parameter);

#take correct value from data table
%index = (
  radius              => 0,
  depth               => 1,
  solvation_parameter => 2,
  volume              => 3,
  covalent_radius     => 4,
  hydrophobic         => 5,
  H_acceptor          => 6,
  MW                  => 7
);
 
#name => [radius, depth, solvation_parameter, volume, covalent_radius, hydrophobic, H_acceptor, MW];
%atom = (
C => [2.00000, 0.15000, -0.00143, 33.51030, 0.77, 1, 0, 12],
A => [2.00000, 0.15000, -0.00052, 33.51030, 0.77, 0, 0, ''],
N => [1.75000, 0.16000, -0.00162, 22.44930, 0.75, 0, 1, 14],
O => [1.60000, 0.20000, -0.00251, 17.15730, 0.73, 0, 1, 16],
P => [2.10000, 0.20000, -0.00110, 38.79240, 1.06, 0, 0, 30],
S => [2.00000, 0.20000, -0.00214, 33.51030, 1.02, 0, 1, 32],
H => [1.00000, 0.02000, 0.00051, 0.00000, 0.37, 0, 0, 1],
F => [1.54500, 0.08000, -0.00110, 15.44800, 0.71, 1, 1, 19],
I => [2.36000, 0.55000, -0.00110, 55.05850, 1.33, 1, 1, 127],
NA => [1.75000, 0.16000, -0.00162, 22.44930, 0.75, 0, 0, 14],
OA => [1.60000, 0.20000, -0.00251, 17.15730, 0.73, 0, 0, 16],
SA => [2.00000, 0.20000, -0.00214, 33.51030, 1.02, 0, 0, 32],
HD => [1.00000, 0.02000, 0.00051, 0.00000, 0.37, 0, 0, 1],
Mg => [0.65000, 0.87500, -0.00110, 1.56000, 1.30, 0, 0, 24],
Mn => [0.65000, 0.87500, -0.00110, 2.14000, 1.39, 0, 0, 55],
Zn => [0.74000, 0.55000, -0.00110, 1.70000, 1.31, 0, 1, 65],
Ca => [0.99000, 0.55000, -0.00110, 2.77000, 1.74, 0, 0, 40],
Fe => [0.65000, 0.01000, -0.00110, 1.84000, 1.25, 0, 0, 56],
Cl => [2.04500, 0.27600, -0.00110, 35.82350, 0.99, 1, 1, 35.5],
Br => [2.16500, 0.38900, -0.00110, 42.56610, 1.14, 1, 1, 80],
#more...
B => ['', '', '', '', '', '', '', 11],
Si => ['', '', '', '', '', '', '', 28]
);

sub get_atom_parameter {
return $atom{$_[0]}[$index{$_[1]}];
}

1;
